2-(octadecanoylamino)-5-oxo-5-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[[(5S)-6-oxo-5-(phosphanylamino)-6-sulfanylhexyl]amino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]pentanoic acid

C41H78N5O11PS — CID 89122195

IUPAC2-(octadecanoylamino)-5-oxo-5-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[[(5S)-6-oxo-5-(phosphanylamino)-6-sulfanylhexyl]amino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]pentanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)NC(CCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NCCCC[C@H](NP)C(=O)S)C(=O)O
InChIInChI=1S/C41H78N5O11PS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-37(48)45-34(40(51)52)21-22-36(47)43-24-26-54-28-31-57-33-39(50)44-25-27-55-29-30-56-32-38(49)42-23-18-17-19-35(46-58)41(53)59/h34-35,46H,2-33,58H2,1H3,(H,42,49)(H,43,47)(H,44,50)(H,45,48)(H,51,52)(H,53,59)/t34?,35-/m0/s1
InChIKeyYMABDTQNTGBSML-HTIIIDOHSA-N
MW880.14 g/mol
LogP4.39
Rot. Bonds44

About 2-(octadecanoylamino)-5-oxo-5-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[[(5S)-6-oxo-5-(phosphanylamino)-6-sulfanylhexyl]amino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]pentanoic acid

2-(octadecanoylamino)-5-oxo-5-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[[(5S)-6-oxo-5-(phosphanylamino)-6-sulfanylhexyl]amino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]pentanoic acid (PubChem CID 89122195) has the molecular formula C41H78N5O11PS and a molecular weight of 880.14 g/mol. Its IUPAC name is 2-(octadecanoylamino)-5-oxo-5-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[[(5S)-6-oxo-5-(phosphanylamino)-6-sulfanylhexyl]amino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]pentanoic acid.

Molecular Properties

Compound Name2-(octadecanoylamino)-5-oxo-5-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[[(5S)-6-oxo-5-(phosphanylamino)-6-sulfanylhexyl]amino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]pentanoic acid
PubChem CID89122195
Molecular FormulaC41H78N5O11PS
Molecular Weight880.14 g/mol
Exact Mass879.52
IUPAC Name2-(octadecanoylamino)-5-oxo-5-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[[(5S)-6-oxo-5-(phosphanylamino)-6-sulfanylhexyl]amino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]pentanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)NC(CCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NCCCC[C@H](NP)C(=O)S)C(=O)O
InChIInChI=1S/C41H78N5O11PS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-37(48)45-34(40(51)52)21-22-36(47)43-24-26-54-28-31-57-33-39(50)44-25-27-55-29-30-56-32-38(49)42-23-18-17-19-35(46-58)41(53)59/h34-35,46H,2-33,58H2,1H3,(H,42,49)(H,43,47)(H,44,50)(H,45,48)(H,51,52)(H,53,59)/t34?,35-/m0/s1
InChIKeyYMABDTQNTGBSML-HTIIIDOHSA-N
XLogP4.39
TPSA219.72 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds44
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500880.14
LogP ≤ 54.39
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-(octadecanoylamino)-5-oxo-5-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[[(5S)-6-oxo-5-(phosphanylamino)-6-sulfanylhexyl]amino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]pentanoic acid with MolForge

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Related Compounds

(2S)-6-[[2-[2-[2-[[2-[2-[2-[[2-[2-[2-(octadecanoylamino)ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-2-(phosphanylamino)hexanethioic S-acid
CID 89122189
5-[2-[2-[2-(ethylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-(hexadecanoylamino)-5-oxopentanoic acid
CID 89136764
14-[[4-[2-[2-[2-[2-[2-[2-(butylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-14-oxotetradecanoic acid
CID 123378010
16-[[1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[[6-oxo-6-sulfanyl-5-(sulfanylamino)hexyl]amino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]butyl]amino]-16-oxohexadecanoic acid
CID 162681395
18-[[4-[2-[2-[2-[2-[2-[2-[[(1S)-4-[[4-(butylamino)-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 139387423
20-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[[(5S)-5-carboxyhexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-20-oxoicosanoic acid
CID 138545383
5-[2-[2-[2-(butylamino)-2-oxoethoxy]ethoxy]ethylamino]-5-oxo-2-(propanoylamino)pentanoic acid
CID 143771949
18-[[(1S)-5-[2-[2-[2-[2-[2-(butylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1-carboxypentyl]amino]-18-oxooctadecanoic acid
CID 154954207
6-[3-[2-[2-[3-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]propanoylamino]-2-(tetradecanoylamino)hexanoic acid
CID 156529854
2-[[18-[(3-carboxy-1,1-dihydroxypropan-2-yl)amino]-18-oxooctadecanoyl]amino]-5-oxo-5-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-(pentylamino)ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]pentanoic acid
CID 88944693
18-[[(1S)-1-carboxy-4-[2-[2-[2-[[(5S)-5-methyl-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 118011466
16-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[[(5S)-5-methyl-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-16-oxohexadecanoic acid
CID 118011431

Frequently Asked Questions

What is the IUPAC name of 2-(octadecanoylamino)-5-oxo-5-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[[(5S)-6-oxo-5-(phosphanylamino)-6-sulfanylhexyl]amino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]pentanoic acid?
The IUPAC name of 2-(octadecanoylamino)-5-oxo-5-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[[(5S)-6-oxo-5-(phosphanylamino)-6-sulfanylhexyl]amino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]pentanoic acid (CID 89122195) is 2-(octadecanoylamino)-5-oxo-5-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[[(5S)-6-oxo-5-(phosphanylamino)-6-sulfanylhexyl]amino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]pentanoic acid.
What is the SMILES notation for 2-(octadecanoylamino)-5-oxo-5-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[[(5S)-6-oxo-5-(phosphanylamino)-6-sulfanylhexyl]amino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]pentanoic acid?
The canonical SMILES for 2-(octadecanoylamino)-5-oxo-5-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[[(5S)-6-oxo-5-(phosphanylamino)-6-sulfanylhexyl]amino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]pentanoic acid is CCCCCCCCCCCCCCCCCC(=O)NC(CCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NCCCC[C@H](NP)C(=O)S)C(=O)O.
What is the InChIKey of 2-(octadecanoylamino)-5-oxo-5-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[[(5S)-6-oxo-5-(phosphanylamino)-6-sulfanylhexyl]amino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]pentanoic acid?
The InChIKey is YMABDTQNTGBSML-HTIIIDOHSA-N. The full InChI is InChI=1S/C41H78N5O11PS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-37(48)45-34(40(51)52)21-22-36(47)43-24-26-54-28-31-57-33-39(50)44-25-27-55-29-30-56-32-38(49)42-23-18-17-19-35(46-58)41(53)59/h34-35,46H,2-33,58H2,1H3,(H,42,49)(H,43,47)(H,44,50)(H,45,48)(H,51,52)(H,53,59)/t34?,35-/m0/s1.
What are the key properties of 2-(octadecanoylamino)-5-oxo-5-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[[(5S)-6-oxo-5-(phosphanylamino)-6-sulfanylhexyl]amino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]pentanoic acid?
2-(octadecanoylamino)-5-oxo-5-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[[(5S)-6-oxo-5-(phosphanylamino)-6-sulfanylhexyl]amino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]pentanoic acid has a molecular weight of 880.14 g/mol, XLogP of 4.39, 44 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(octadecanoylamino)-5-oxo-5-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[[(5S)-6-oxo-5-(phosphanylamino)-6-sulfanylhexyl]amino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]pentanoic acid is sourced from PubChem (CID 89122195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).